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At least 883 records · Page 49

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗

Numerical modeling of carrier gas flow in atomic layer deposition vacuum reactor: A comparative study of lattice Boltzmann models

This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A dual model HU conversion from MRI intensity values within and outside of bone segment for MRI-based radiotherapy treatment planning of prostate cancer

Purpose: The lack of electron density information in magnetic resonance images (MRI) poses a major challenge for MRI-based radiotherapy treatment planning (RTP). In this study the authors convert MRI intensity values into Hounsfield units (HUs) in the male pelvis and thus enable accurate MRI-based RTP for prostate cancer patients with varying tissue anatomy and body fat contents. Methods: T{sub 1}/T{sub 2}*-weighted MRI intensity values and standard computed tomography (CT) image HUs in the male pelvis were analyzed using image data of 10 prostate cancer patients. The collected data were utilized to generate a dual model HU conversion technique from MRI intensity values of the single image set separately within and outside of contoured pelvic bones. Within the bone segment local MRI intensity values were converted to HUs by applying a second-order polynomial model. This model was tuned for each patient by two patient-specific adjustments: MR signal normalization to correct shifts in absolute intensity level and application of a cutoff value to accurately represent low density bony tissue HUs. For soft tissues, such as fat and muscle, located outside of the bone contours, a threshold-based segmentation method without requirements for any patient-specific adjustments was introduced to convert MRI intensity values into HUs. The dual model HU conversion technique was implemented by constructing pseudo-CT images for 10 other prostate cancer patients. The feasibility of these images for RTP was evaluated by comparing HUs in the generated pseudo-CT images with those in standard CT images, and by determining deviations in MRI-based dose distributions compared to those in CT images with 7-field intensity modulated radiation therapy (IMRT) with the anisotropic analytical algorithm and 360° volumetric-modulated arc therapy (VMAT) with the Voxel Monte Carlo algorithm. Results: The average HU differences between the constructed pseudo-CT images and standard CT images of each test patient ranged from −2 to 5 HUs and from 22 to 78 HUs in soft and bony tissues, respectively. The average local absolute value differences were 11 HUs in soft tissues and 99 HUs in bones. The planning target volume doses (volumes 95%, 50%, 5%) in the pseudo-CT images were within 0.8% compared to those in CT images in all of the 20 treatment plans. The average deviation was 0.3%. With all the test patients over 94% (IMRT) and 92% (VMAT) of dose points within body (lower than 10% of maximum dose suppressed) passed the 1 mm and 1% 2D gamma index criterion. The statistical tests (t- and F-tests) showed significantly improved (p ≤ 0.05) HU and dose calculation accuracies with the soft tissue conversion method instead of homogeneous representation of these tissues in MRI-based RTP images. Conclusions: This study indicates that it is possible to construct high quality pseudo-CT images by converting the intensity values of a single MRI series into HUs in the male pelvis, and to use these images for accurate MRI-based prostate RTP dose calculations.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Search for minimal supersymmetric standard model Higgs Bosons H / A and for a $Z^{\prime}$ boson in the $\tau\tau $ final state produced in pp collisions at $\sqrt{s}$= 13 TeV with the ATLAS detector

A search for neutral Higgs bosons of the minimal supersymmetric standard model (MSSM) and for a heavneutral Z ' boson is performed using a data sample corresponding to an integrated luminosity of 3.2 fb - 1 from proton–proton collisions at √s=13 TeV recorded by the ATLAS detector at the LHC. The heavy resonance is assumed to decay to a τ + τ - pair with at least one τ lepton decaying to final states with hadrons and a neutrino. The search is performed in the mass range of 0.2–1.2 TeV for the MSSM neutral Higgs bosons and 0.5–2.5 TeV for the heavy neutral Z ' boson. The data are in good agreement with the background predicted by the Standard Model. The results are interpreted in MSSM and Z ' benchmark scenarios. The most stringent constraints on the MSSM m A –tan β space exclude at 95 % confidence level (CL) tan β > 7.6 for m A = 200 GeV in the m$mod+\atop{h}$ MSSM scenario. For the Sequential Standard Model, a Z$'\atop{SSM}$ mass up to 1.90 TeV is excluded at 95 % CL and masses up to 1.82–2.17 TeV are excluded for a Z'$\atop{SFM}$ of the strong flavour model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Improving Wind Predictions in the Marine Atmospheric Boundary Layer through Parameter Estimation in a Single-Column Model

A current barrier to greater deployment of offshore wind turbines is the poor quality of numerical weather prediction model wind and turbulence forecasts over open ocean. The bulk of development for atmospheric boundary layer (ABL) parameterization schemes has focused on land, partly due to a scarcity of observations over ocean. The 100-m FINO1 tower in the North Sea is one of the few sources worldwide of atmospheric profile observations from the sea surface to turbine hub height. These observations are crucial to developing a better understanding and modeling of physical processes in the marine ABL. In this study, we use the WRF single column model (SCM), coupled with an ensemble Kalman filter from the Data Assimilation Research Testbed (DART), to create 100-member ensembles at the FINO1 location. The goal of this study is to determine the extent to which model parameter estimation can improve offshore wind forecasts.

17 WIND ENERGY↗

Dataset for Top Model Decision Tree: Selecting Segmentation Models for Reliable Quantitative Analysis in Low- and Ultralow-Dose CryoEM

Motivation Multiple deep learning model architectures can be used to segment bacterial membranes in cryoEM images. However, an AI-based tool advancement is often presented with only a single segmentation model for broad use, and this single model may show inconsistent results across datasets from different users. Here, we present the Top Model Decision Tree, a model screening framework to screen for the best model to generate bacterial inner and outer membrane masks based on user priorities. We use pre-trained segmentation models from YOLOv11, YOLO26, U-Net, Detectron2 and SAM3 fine-tuned on bacterial inner and outer membranes imaged with cryoEM. Run the Framework This notebook must be opened in Google Colab. Mount Google Drive and run with a GPU-based runtime. Open the notebook and follow steps to git clone in folders and files within this repository. There will be a repeating top_model_decision_tree.ipynb (notebook clone) that will not be used. Save your .png binary mask files and .csv table outputs within your Google Drive or download before closing the notebook. The models and all analysis/training scripts are available at [GitHub: https://github.com/Lynnicia/CryoEM_membranes_top_model_decision_tree and https://github.com/Sireesiru/Semantic-Segmentation-of-bacterial-cell-envelope-using-U-Nets.

59 BASIC BIOLOGICAL SCIENCES↗

From Escherichia coli mutant 13 C labeling data to a core kinetic model: A kinetic model parameterization pipeline

Kinetic models of metabolic networks offer the promise of quantitative phenotype prediction. The mechanistic characterization of enzyme catalyzed reactions allows for tracing the effect of perturbations in metabolite concentrations and reaction fluxes in response to genetic and environmental perturbation that are beyond the scope of stoichiometric models. In this study, we develop a two-step computational pipeline for the rapid parameterization of kinetic models of metabolic networks using a curated metabolic model and available 13 C-labeling distributions under multiple genetic and environmental perturbations. The first step involves the elucidation of all intracellular fluxes in a core model of E. coli containing 74 reactions and 61 metabolites using 13 C-Metabolic Flux Analysis ( 13 C-MFA). Here, fluxes corresponding to the mid-exponential growth phase are elucidated for seven single gene deletion mutants from upper glycolysis, pentose phosphate pathway and the Entner-Doudoroff pathway. The computed flux ranges are then used to parameterize the same (i.e., k-ecoli74) core kinetic model for E. coli with 55 substrate-level regulations using the newly developed K-FIT parameterization algorithm. The K-FIT algorithm employs a combination of equation decomposition and iterative solution techniques to evaluate steady-state fluxes in response to genetic perturbations. k-ecoli74 predicted 86% of flux values for strains used during fitting within a single standard deviation of 13 C-MFA estimated values. By performing both tasks using the same network, errors associated with lack of congruity between the two networks are avoided, allowing for seamless integration of data with model building. Product yield predictions and comparison with previously developed kinetic models indicate shifts in flux ranges and the presence or absence of mutant strains delivering flux towards pathways of interest from training data significantly impact predictive capabilities. Using this workflow, the impact of completeness of fluxomic datasets and the importance of specific genetic perturbations on uncertainties in kinetic parameter estimation are evaluated.

59 BASIC BIOLOGICAL SCIENCES↗

Digital twin framework for PIP-II linac: AI-driven multi-scale modeling from ion source to 800 MeV

The PIP-II superconducting linac at Fermilab is designed to deliver multi-megawatt proton beams for neutrino physics and other high-intensity applications. To expedite commissioning and enhance operational reliability, we have developed an EPICS-based data flow framework that seamlessly integrates digital twins (DT) with physical twins (PT). These digital twins comprise high-fidelity beam dynamics models or data-driven surrogate models connected to their physical counterparts through real-time diagnostics and advanced machine-learning algorithms.Central to this framework is Linac_Gen, an accelerated simulation tool that incorporates convolutional neural networks, random forests, and genetic algorithms to provide up to a tenfold speedup in optimizing the accelerator geometry model. An EPICS translator layer ensures interoperability by efficiently mapping lattice parameters across diverse simulation platforms.Our EPICS-based framework supports multiple operational modes—monitoring, passive learning, closed-loop control, and online learning—covering the entire machine lifecycle. By leveraging HPC resources and multi-objective optimization techniques, the digital twin enables adaptive trajectory correction, real-time fault detection, and predictive modeling of beam stability. This comprehensive approach paves the way for robust, high-intensity operation and data-driven accelerator R&D at Fermilab.

Pathak, Abhishek [Fermilab]↗

Model Package Report: Plateau to River Groundwater Model Version 8.3

This model package report documents the groundwater flow component of the Plateau to River Groundwater Model (P2R Model), which is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. The objective of this report is to describe the modeling objectives, conceptualization, model implementation, calibration, sensitivity, uncertainty, configuration control, limitations, and future model enhancements of the groundwater flow component of the P2R Model.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Advanced Hydropower and PSH Capacity Expansion Modeling (Final Report on HydroWIRES D1 Improvements to Capacity Expansion Modeling)

Hydropower and pumped-storage hydropower (PSH) have played a key role in providing flexible, low-carbon electricity to the U.S. electricity system for over a century. As variable generation (VG) deployment increases the demand for flexible, dispatchable generation, it is important to use all available methods for understanding how hydropower and PSH interfaces with VG in a future low-carbon grid. Capacity expansion models (CEMs) of electricity systems are often used to study future electricity scenarios, but these tools often have difficulty representing site- and technology-details of hydropower and PSH due to limited spatial, temporal, or process resolution. This report demonstrates a set of model advancements to improve hydropower and PSH representations in CEMs and other models that consider hydropower and PSH's role in electricity systems. Model advancements include new data integration to define closed-loop PSH resource availability and cost, along with site-level parameterizations of existing PSH capacity and energy storage specifications. Shifting energy across seasons for both hydropower and PSH is explored to demonstrate the potential value of long-duration storage. New representations of hydropower upgrades offer opportunities to increase dispatchability, add pumps, or independently add capacity or energy depending on what is most valuable. New model structures and data are demonstrated individually and in combination to observe their impact on model results and provide initial insights into what is most important for analysts, electricity system planners, and hydropower decision-makers to consider when assessing future roles of hydropower. Improving flexibility of existing hydropower assets has the potential to reduce CO 2 emissions through complementing VG technologies and/or improve electricity system economics by reducing the need to deploy higher-cost systems. Large-scale energy storage is also shown to provide opportunities for balancing seasonal differences in VG, particularly solar photovoltaics (PV). Initial analysis with a new closed-loop PSH resource and cost dataset also demonstrate the potential for new PSH deployment to offer new grid flexibility opportunities. Future analysis and modeling of hydropower's role in the U.S. and other electricity systems could include methodological improvements based on those discussed here along with sensitivity analysis to better represent current and future potential hydropower and PSH flexibility. Improvements to geospatial and site-level data can further improve the understanding of how hydropower and PSH can be upgraded and operated in response to future electricity system needs. This work lays the groundwork to use advanced planning models to explore the range of roles hydropower and PSH can play in the grid of the future.

13 HYDRO ENERGY↗

Viscoelastic Modeling of Polymers in ALEGRA with the GAP Model

The Glassy Amorphous Polymer (GAP) model is a viscoelastic/plastic model developed at Los Alamos National Laboratory to accurately model a variety of polymers across a wide range of conditions and loading rates, including shock loading. In the present report we introduce and assess this model, newly implemented in the ALEGRA shock and multiphysics code, using a series of verification and application-related validation problems. We describe the mathematical and theoretical formulation of the model, as well as its implementation in ALEGRA, in detail. We provide verification results that assess the model implementation against published computational results, as well as validation results which we compare to existing experimental results when possible. These comparisons instill confidence in the implementation and indicate that the addition of the GAP model to the ALEGRA code provides users with a high-fidelity polymer modeling capability that is capable of recreating complex polymer phenomena.

36 MATERIALS SCIENCE↗

Plateau to River Model Predictive Simulations for All Ensemble Realizations to Support Modeling Work in Fiscal Year 2025

The purpose of this environmental calculation file (ECF) is to document predictions of flow and hydraulic head on the Central Plateau of the Hanford Site using the Plateau-to-River (P2R) Model (CP-57037, Model Package Report for the Plateau-to-River Model: Version 9.1). This calculation documents the simulation of the groundwater for the parent model domain of the P2R Model as a basis for use in other applications of the P2R Model. This application is unique from the standpoint that it will simulate all ensemble member models of the P2R Model whereas other applications may only utilize specific ensemble members. These simulations provide results that can be used in the process of selecting an appropriate subset of ensemble members for other applications.

54 ENVIRONMENTAL SCIENCES↗

CMIP6-based Multi-model Hydropower Projection over the Conterminous US, Version 1.1

This dataset presents a suite of hydropower projections for the conterminous United States (CONUS), derived from multiple downscaled and bias-corrected Global Climate Models (GCMs) from the Coupled Model Intercomparison Project Phase 6 (CMIP6). The CMIP6 GCMs are downscaled using either statistical (DBCCA) or dynamical (RegCM) approaches, based on two meteorological reference datasets (Daymet and Livneh). The resulting downscaled precipitation, temperature, and wind speed data are then used to drive two calibrated hydrologic models (VIC and PRMS), enabling simulations of projected future hydrologic responses across the CONUS. Simulated total runoff is subsequently employed to drive two hydropower models (WMP, now implemented as mosartwmpy-power, and WRES) to evaluate how climate change may affect future hydropower production for both federal and non-federal hydropower fleets. This dataset was developed to support the SECURE Water Act Section 9505 Assessment for the U.S. Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details, see Broman et al. (2024), Thurber et al. (2024), Kao et al. (2022), and Zhou et al. (2023).

Voisin, Nathalie [Pacific Northwest National Labor↗

High-Performance Simulation of Dynamic Hydrologic Exchange and Implications for Surrogate Flow and Reactive Transport Modeling in a Large River Corridor

Hydrologic exchange flows (HEFs) have environmental significance in riverine ecosystems. Key river channel factors that influence the spatial and temporal variations of HEFs include river stage, riverbed morphology, and riverbed hydraulic conductivity. However, their impacts on HEFs were often evaluated independently or on small scales. In this study, we numerically evaluated the combined interactions of these factors on HEFs using a high-performance simulator, PFLOTRAN, for subsurface flow and transport. The model covers 51 square kilometers of a selected river corridor with large sinuosity along the Hanford Reach of the Columbia River in Washington, US. Three years of spatially distributed hourly river stages were applied to the riverbed. Compared to the simulation when riverbed heterogeneity is not ignored, the simulation using homogeneous riverbed conductivity underestimated HEFs, especially upwelling from lateral features, and overestimated the mean residence times derived from particle tracking. To derive a surrogate model for the river corridor, we amended the widely used transient storage model (TSM) for riverine solute study at reach scale with reactions. By treating the whole river corridor as a batch reactor, the temporal changes in the exchange rate coefficient for the TSM were derived from the dynamic residence time estimated from the hourly PFLOTRAN results. The TSM results were evaluated against the effective concentrations in the hyporheic zone calculated from the PFLOTRAN simulations. Our results show that there is potential to parameterize surrogate models such as TSM amended with biogeochemical reactions while incorporating small-scale process understandings and the signature of time-varying streamflow to advance the mechanistic understanding of river corridor processes at reach to watershed scales. However, the assumption of a well-mixed storage zone for TSM should be revisited when redox-sensitive reactions in the storage zones play important roles in river corridor functioning.

Fang, Yilin↗

Multiscale Models for Fibril Formation: Rare Events Methods, Microkinetic Models, and Population Balances

Amyloid fibrils are thought to grow by a two-step dock-lock mechanism. However, previous simulations of fibril formation (i) overlook the bi-molecular nature of the docking step and obtain rates with first-order units, or (ii) superimpose the docked and locked states when computing the potential of mean force for association and thereby muddle the docking and locking steps. Here, we developed a simple microkinetic model with separate locking and docking steps and with the appropriate concentration dependences for each step. We constructed a simple model comprised of chiral dumbbells that retains qualitative aspects of fibril formation. We used rare events methods to predict separate docking and locking rate constants for the model. The rate constants were embedded in the microkinetic model, with the microkinetic model embedded in a population balance model for “bottom-up” multiscale fibril growth rate predictions. These were compared to “top-down” results using simulation data with the same model and multiscale framework to obtain maximum likelihood estimates of the separate lock and dock rate constants. We used the same procedures to extract separate docking and locking rate constants from experimental fibril growth data. Our multiscale strategy, embedding rate theories, and kinetic models in conservation laws should help to extract docking and locking rate constants from experimental data or long molecular simulations with correct units and without compromising the molecular description.

Shayesteh Zadeh, Armin (ORCID:0000000299896710)↗

A New Signal Model for Axion Cavity Searches from N -body Simulations

Signal estimates for direct axion dark matter (DM) searches have used the isothermal sphere halo model for the last several decades. While insightful, the isothermal model does not capture effects from a halo’s infall history nor the influence of baryonic matter, which has been shown to significantly influence a halo’s inner structure. The high resolution of cavity axion detectors can make use of modern cosmological structure-formation simulations, which begin from realistic initial conditions, incorporate a wide range of baryonic physics, and are capable of resolving detailed structure. This work uses a state-of-the-art cosmological N -body+Smoothed-Particle Hydrodynamics simulation to develop an improved signal model for axion cavity searches. Signal shapes from a class of galaxies encompassing the Milky Way are found to depart significantly from the isothermal sphere. A new signal model for axion detectors is proposed and projected sensitivity bounds on the Axion DM eXperiment (ADMX) data are presented.

79 ASTRONOMY AND ASTROPHYSICS↗

The Sonora Brown Dwarf Atmosphere and Evolution Models. I. Model Description and Application to Cloudless Atmospheres in Rainout Chemical Equilibrium

Here we present a new generation of substellar atmosphere and evolution models, appropriate for application to studies of L-, T-, and Y-type brown dwarfs and self-luminous extrasolar planets. The models describe the expected temperature-pressure profiles and emergent spectra of atmospheres in radiative-convective equilibrium with effective temperatures and gravities within the ranges 200 ≤ T eff ≤ 2400 K and $2.5\leqslant \mathrm{log}g\leqslant 5.5$. These ranges encompass masses from about 0.5 to 85 Jupiter masses for a set of metallicities ([M/H] = – 0.5 to + 0.5), C/O ratios (from 0.5 to 1.5 times that of solar), and ages. These models expand the diversity of model atmospheres currently available, notably to cooler effective temperatures and greater ranges in C/O. Notable improvements from past such models include updated opacities and atmospheric chemistry. Here we describe our modeling approach and present our initial tranche of models for cloudless, chemical equilibrium atmospheres. We compare the modeled spectra, photometry, and evolution to various data sets.

79 ASTRONOMY AND ASTROPHYSICS↗

A phase-field model coupled with lattice kinetics solver for modeling crystal growth in furnaces

In this study, we present a new numerical model for crystal growth in a vertical solidification system. This model takes into account the buoyancy induced convective flow and its effect on the crystal growth process. The evolution of the crystal growth interface is simulated using the phase-field method. Two novel phase-field models are developed to model the crystal growth interface in vertical gradient furnaces with two temperature profile setups: 1) fixed wall temperature profile setup and 2) time-dependent temperature profile setup. A semi-implicit lattice kinetics solver based on the Boltzmann equation is employed to model the unsteady incompressible flow. This model is used to investigate the effect of furnace operational conditions on crystal growth interface profiles and growth velocities. For a simple case of macroscopic radial growth, the phase-field model is validated against an analytical solution. Crystal growth in vertical gradient furnaces with two temperature profile setups have been also investigated using the developed model. The numerical simulations reveal that for a certain set of temperature boundary conditions, the heat transport in the melt near the phase interface is diffusion dominant and advection is suppressed.

Lin, Guang↗